1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine

C13H21N — CID 129253889

IUPAC1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine
SMILESCCC[C@@H](CC)C1CN(C2C=C=C2)C1
InChIInChI=1S/C13H21N/c1-3-6-11(4-2)12-9-14(10-12)13-7-5-8-13/h7-8,11-13H,3-4,6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyBQDMGOMWONLHQV-LLVKDONJSA-N
MW191.32 g/mol
LogP2.84
Rot. Bonds5

About 1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine

1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine (PubChem CID 129253889) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine.

Molecular Properties

Compound Name1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine
PubChem CID129253889
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine
SMILESCCC[C@@H](CC)C1CN(C2C=C=C2)C1
InChIInChI=1S/C13H21N/c1-3-6-11(4-2)12-9-14(10-12)13-7-5-8-13/h7-8,11-13H,3-4,6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyBQDMGOMWONLHQV-LLVKDONJSA-N
XLogP2.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine?
The IUPAC name of 1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine (CID 129253889) is 1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine.
What is the SMILES notation for 1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine?
The canonical SMILES for 1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine is CCC[C@@H](CC)C1CN(C2C=C=C2)C1.
What is the InChIKey of 1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine?
The InChIKey is BQDMGOMWONLHQV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N/c1-3-6-11(4-2)12-9-14(10-12)13-7-5-8-13/h7-8,11-13H,3-4,6,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine?
1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine has a molecular weight of 191.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobuta-2,3-dien-1-yl-3-[(3R)-hexan-3-yl]azetidine is sourced from PubChem (CID 129253889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).